# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2c319588-151c-4049-80e9-ec4f3ebcb680/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for YBrO / R-3m (166) / materials id 754031](https://mdr.nims.go.jp/datasets/7004c7a7-463a-4d5f-9caa-3012494bd797)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "R-3m"  number: 166  Hall_symbol: "-R 3 2\""primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     1.898188020000002,     1.095919366666666,    10.125606383333322 ] # a  - [    -1.898188019999998,     1.095919366666666,    10.125606383333322 ] # b  - [     0.000000000000002,    -2.191838733333334,    10.125606383333322 ] # c  points:  - symbol: Y  # 1    coordinates: [  0.713062460000000,  0.713062450000000,  0.713062460000000 ]    mass: 88.905850  - symbol: Y  # 2    coordinates: [  0.286937550000000,  0.286937550000001,  0.286937550000000 ]    mass: 88.905850  - symbol: Br # 3    coordinates: [  0.890674670000000,  0.890674660000001,  0.890674670000000 ]    mass: 79.904000  - symbol: Br # 4    coordinates: [  0.109325330000000,  0.109325330000000,  0.109325330000000 ]    mass: 79.904000  - symbol: O  # 5    coordinates: [  0.638747060000000,  0.638747070000001,  0.638747060000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.361252930000000,  0.361252940000000,  0.361252930000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.263409101064709,     0.152079315080997,     0.032919839139905 ] # a*  - [    -0.263409101064709,     0.152079315080997,     0.032919839139906 ] # b*  - [    -0.000000000000000,    -0.304158630161994,     0.032919839139905 ] # c*unit_cell:  lattice:  - [     3.796376040000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.898188020000000,     3.287758100000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    30.376819149999999 ] # c  points:  - symbol: Y  # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.046395790000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.286937550000000 ]    mass: 88.905850    reduced_to: 2  - symbol: Y  # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.379729120000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.620270880000000 ]    mass: 88.905850    reduced_to: 2  - symbol: Y  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.713062450000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.953604210000000 ]    mass: 88.905850    reduced_to: 2  - symbol: Br # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.224008000000000 ]    mass: 79.904000    reduced_to: 7  - symbol: Br # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.109325330000000 ]    mass: 79.904000    reduced_to: 8  - symbol: Br # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.557341340000000 ]    mass: 79.904000    reduced_to: 7  - symbol: Br # 10    coordinates: [  0.666666670000000,  0.333333330000000,  0.442658660000000 ]    mass: 79.904000    reduced_to: 8  - symbol: Br # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.890674670000000 ]    mass: 79.904000    reduced_to: 7  - symbol: Br # 12    coordinates: [  0.333333330000000,  0.666666670000000,  0.775992000000000 ]    mass: 79.904000    reduced_to: 8  - symbol: O  # 13    coordinates: [  0.333333330000000,  0.666666670000000,  0.305413730000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.333333330000000,  0.666666670000000,  0.027919600000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.638747060000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 16    coordinates: [  0.000000000000000,  0.000000000000000,  0.361252940000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 17    coordinates: [  0.666666670000000,  0.333333330000000,  0.972080400000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 18    coordinates: [  0.666666670000000,  0.333333330000000,  0.694586270000000 ]    mass: 15.999400    reduced_to: 14supercell:  lattice:  - [     7.592752080000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.796376040000000,     6.575516200000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    30.376819149999999 ] # c  points:  - symbol: Y  # 1    coordinates: [  0.333333335000000,  0.166666665000000,  0.046395790000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 2    coordinates: [  0.833333335000000,  0.166666665000000,  0.046395790000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 3    coordinates: [  0.333333335000000,  0.666666665000000,  0.046395790000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 4    coordinates: [  0.833333335000000,  0.666666665000000,  0.046395790000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.286937550000000 ]    mass: 88.905850    reduced_to: 5  - symbol: Y  # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.286937550000000 ]    mass: 88.905850    reduced_to: 5  - symbol: Y  # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.286937550000000 ]    mass: 88.905850    reduced_to: 5  - symbol: Y  # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.286937550000000 ]    mass: 88.905850    reduced_to: 5  - symbol: Y  # 9    coordinates: [  0.166666665000000,  0.333333335000000,  0.379729120000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 10    coordinates: [  0.666666665000000,  0.333333335000000,  0.379729120000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 11    coordinates: [  0.166666665000000,  0.833333335000000,  0.379729120000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 12    coordinates: [  0.666666665000000,  0.833333335000000,  0.379729120000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 13    coordinates: [  0.333333335000000,  0.166666665000000,  0.620270880000000 ]    mass: 88.905850    reduced_to: 5  - symbol: Y  # 14    coordinates: [  0.833333335000000,  0.166666665000000,  0.620270880000000 ]    mass: 88.905850    reduced_to: 5  - symbol: Y  # 15    coordinates: [  0.333333335000000,  0.666666665000000,  0.620270880000000 ]    mass: 88.905850    reduced_to: 5  - symbol: Y  # 16    coordinates: [  0.833333335000000,  0.666666665000000,  0.620270880000000 ]    mass: 88.905850    reduced_to: 5  - symbol: Y  # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.713062450000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.713062450000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 19    coordinates: [  0.000000000000000,  0.500000000000000,  0.713062450000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.713062450000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 21    coordinates: [  0.166666665000000,  0.333333335000000,  0.953604210000000 ]    mass: 88.905850    reduced_to: 5  - symbol: Y  # 22    coordinates: [  0.666666665000000,  0.333333335000000,  0.953604210000000 ]    mass: 88.905850    reduced_to: 5  - symbol: Y  # 23    coordinates: [  0.166666665000000,  0.833333335000000,  0.953604210000000 ]    mass: 88.905850    reduced_to: 5  - symbol: Y  # 24    coordinates: [  0.666666665000000,  0.833333335000000,  0.953604210000000 ]    mass: 88.905850    reduced_to: 5  - symbol: Br # 25    coordinates: [  0.333333335000000,  0.166666665000000,  0.224008000000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 26    coordinates: [  0.833333335000000,  0.166666665000000,  0.224008000000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 27    coordinates: [  0.333333335000000,  0.666666665000000,  0.224008000000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 28    coordinates: [  0.833333335000000,  0.666666665000000,  0.224008000000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 29    coordinates: [  0.000000000000000,  0.000000000000000,  0.109325330000000 ]    mass: 79.904000    reduced_to: 29  - symbol: Br # 30    coordinates: [  0.500000000000000,  0.000000000000000,  0.109325330000000 ]    mass: 79.904000    reduced_to: 29  - symbol: Br # 31    coordinates: [  0.000000000000000,  0.500000000000000,  0.109325330000000 ]    mass: 79.904000    reduced_to: 29  - symbol: Br # 32    coordinates: [  0.500000000000000,  0.500000000000000,  0.109325330000000 ]    mass: 79.904000    reduced_to: 29  - symbol: Br # 33    coordinates: [  0.166666665000000,  0.333333335000000,  0.557341340000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 34    coordinates: [  0.666666665000000,  0.333333335000000,  0.557341340000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 35    coordinates: [  0.166666665000000,  0.833333335000000,  0.557341340000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 36    coordinates: [  0.666666665000000,  0.833333335000000,  0.557341340000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 37    coordinates: [  0.333333335000000,  0.166666665000000,  0.442658660000000 ]    mass: 79.904000    reduced_to: 29  - symbol: Br # 38    coordinates: [  0.833333335000000,  0.166666665000000,  0.442658660000000 ]    mass: 79.904000    reduced_to: 29  - symbol: Br # 39    coordinates: [  0.333333335000000,  0.666666665000000,  0.442658660000000 ]    mass: 79.904000    reduced_to: 29  - symbol: Br # 40    coordinates: [  0.833333335000000,  0.666666665000000,  0.442658660000000 ]    mass: 79.904000    reduced_to: 29  - symbol: Br # 41    coordinates: [  0.000000000000000,  0.000000000000000,  0.890674670000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 42    coordinates: [  0.500000000000000,  0.000000000000000,  0.890674670000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 43    coordinates: [  0.000000000000000,  0.500000000000000,  0.890674670000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 44    coordinates: [  0.500000000000000,  0.500000000000000,  0.890674670000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 45    coordinates: [  0.166666665000000,  0.333333335000000,  0.775992000000000 ]    mass: 79.904000    reduced_to: 29  - symbol: Br # 46    coordinates: [  0.666666665000000,  0.333333335000000,  0.775992000000000 ]    mass: 79.904000    reduced_to: 29  - symbol: Br # 47    coordinates: [  0.166666665000000,  0.833333335000000,  0.775992000000000 ]    mass: 79.904000    reduced_to: 29  - symbol: Br # 48    coordinates: [  0.666666665000000,  0.833333335000000,  0.775992000000000 ]    mass: 79.904000    reduced_to: 29  - symbol: O  # 49    coordinates: [  0.166666665000000,  0.333333335000000,  0.305413730000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.666666665000000,  0.333333335000000,  0.305413730000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.166666665000000,  0.833333335000000,  0.305413730000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.666666665000000,  0.833333335000000,  0.305413730000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.166666665000000,  0.333333335000000,  0.027919600000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.666666665000000,  0.333333335000000,  0.027919600000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.166666665000000,  0.833333335000000,  0.027919600000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 56    coordinates: [  0.666666665000000,  0.833333335000000,  0.027919600000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 57    coordinates: [  0.000000000000000,  0.000000000000000,  0.638747060000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 58    coordinates: [  0.500000000000000,  0.000000000000000,  0.638747060000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 59    coordinates: [  0.000000000000000,  0.500000000000000,  0.638747060000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 60    coordinates: [  0.500000000000000,  0.500000000000000,  0.638747060000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 61    coordinates: [  0.000000000000000,  0.000000000000000,  0.361252940000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 62    coordinates: [  0.500000000000000,  0.000000000000000,  0.361252940000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 63    coordinates: [  0.000000000000000,  0.500000000000000,  0.361252940000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 64    coordinates: [  0.500000000000000,  0.500000000000000,  0.361252940000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 65    coordinates: [  0.333333335000000,  0.166666665000000,  0.972080400000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 66    coordinates: [  0.833333335000000,  0.166666665000000,  0.972080400000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 67    coordinates: [  0.333333335000000,  0.666666665000000,  0.972080400000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 68    coordinates: [  0.833333335000000,  0.666666665000000,  0.972080400000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 69    coordinates: [  0.333333335000000,  0.166666665000000,  0.694586270000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 70    coordinates: [  0.833333335000000,  0.166666665000000,  0.694586270000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 71    coordinates: [  0.333333335000000,  0.666666665000000,  0.694586270000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 72    coordinates: [  0.833333335000000,  0.666666665000000,  0.694586270000000 ]    mass: 15.999400    reduced_to: 53born_effective_charge:- # 1 (Y)  - [  3.676686490000000,  0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  3.676686490000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.665433740000000 ]- # 2 (Y)  - [  3.676686490000000,  0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  3.676686490000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.665433740000000 ]- # 3 (Br)  - [ -1.101532620000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -1.101532620000000,  0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000, -0.782994860000000 ]- # 4 (Br)  - [ -1.101532620000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -1.101532620000000,  0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000, -0.782994860000000 ]- # 5 (O)  - [ -2.575153870000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -2.575153870000000,  0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000, -1.882438880000000 ]- # 6 (O)  - [ -2.575153870000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -2.575153870000000,  0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000, -1.882438880000000 ]dielectric_constant:  - [  4.078474300000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.078474300000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.555020950000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1302638000000000, -0.0007262600000000,  0.0008007400000000 ]  - [   0.0457112500000000, -0.0000068000000000,  0.0004265000000000 ]  - [   0.0028391700000000, -0.0246684500000000, -0.0066492700000000 ]  - [   0.0029540500000000,  0.0247668100000000,  0.0074616800000000 ]  - [   0.0000017000000000, -0.0002802200000000, -0.0006513900000000 ]  - [   0.0000024400000000,  0.0002801200000000, -0.0002090400000000 ]  - [  -0.0004896900000000, -0.0000001100000000, -0.0004312700000000 ]  - [   0.0004873400000000,  0.0000002500000000, -0.0004298000000000 ]  - [   0.0000006500000000,  0.0000004800000000,  0.0004635400000000 ]  - [  -0.0000006200000000, -0.0000010700000000,  0.0003999800000000 ]  - [   0.0000011900000000,  0.0000005100000000,  0.0004313200000000 ]  - [  -0.0000009500000000, -0.0000002100000000,  0.0004316100000000 ]  - [  -0.0000003600000000, -0.0000000600000000, -0.0004278600000000 ]  - [   0.0000001000000000,  0.0000005100000000, -0.0004274700000000 ]  - [  -0.0000004000000000, -0.0000003000000000, -0.0004268300000000 ]  - [   0.0000003800000000, -0.0000001700000000, -0.0004281800000000 ]  - [  -0.0000002200000000, -0.0000005100000000,  0.0004341500000000 ]  - [   0.0000002300000000,  0.0000002800000000,  0.0004360700000000 ]  - [  -0.0000004500000000, -0.0000000200000000,  0.0004345000000000 ]  - [   0.0000005500000000,  0.0000003700000000,  0.0004353300000000 ]  - [   0.0023630500000000, -0.0015797600000000,  0.0170160500000000 ]  - [   0.0022933400000000,  0.0016016200000000, -0.0180326700000000 ]  - [  -0.0004267200000000,  0.0000387100000000, -0.0003663000000000 ]  - [  -0.0009304900000000, -0.0000169500000000, -0.0004480400000000 ]  - [  -0.0000302200000000, -0.0000000600000000, -0.0000048000000000 ]  - [   0.0000331400000000, -0.0000001300000000, -0.0000037300000000 ]  - [   0.0000009300000000, -0.0000184600000000, -0.0002502700000000 ]  - 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